CID 181442

161532-65-6

Structural Information

Molecular Formula
C37H42F2N8O3
SMILES
CCC(CC)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
InChI
InChI=1S/C37H42F2N8O3/c1-3-29(4-2)47-36(48)46(26-42-47)32-8-6-30(7-9-32)43-15-17-44(18-16-43)31-10-12-33(13-11-31)49-21-27-20-37(50-22-27,23-45-25-40-24-41-45)34-14-5-28(38)19-35(34)39/h5-14,19,24-27,29H,3-4,15-18,20-23H2,1-2H3/t27-,37+/m1/s1
InChIKey
OPFHZSVWSCMEPV-AYAMJOBCSA-N
Compound name
4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

40
Patents

684.3348 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.34208 249.5
[M+Na]+ 707.32402 254.0
[M-H]- 683.32752 260.3
[M+NH4]+ 702.36862 242.5
[M+K]+ 723.29796 245.8
[M+H-H2O]+ 667.33206 231.6
[M+HCOO]- 729.33300 254.3
[M+CH3COO]- 743.34865 251.4
[M+Na-2H]- 705.30947 236.3
[M]+ 684.33425 248.7
[M]- 684.33535 248.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe